MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02146670

Type: Neutral
Formula: C₁₆H₁₁F₂N₃O₂S

SMILES:

S(CC(=O)Nc1ccc(F)cc1F)c1nc(ccn1)-c1occc1

InChI:

InChI=1/C16H11F2N3O2S/c17-10-3-4-12(11(18)8-10)20-15(22)9-24-16-19-6-5-13(21-16)14-2-1-7-23-14/h1-8H,9H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.8894 kcal/mol

Physical Properties
Molecular Weight: 347.345 g/mol	logS: -6.4599	SlogP: 3.7456	Reactive groups: 0

Topological Properties
Globularity: 0.00827205	Sterimol/B1: 2.4181	Sterimol/B2: 2.42495	Sterimol/B3: 2.93948
Sterimol/B4: 6.70343	Sterimol/L: 20.0454

Surface and Volume Properties
Accessible surface: 574.231	Positive charged surface: 296.299	Negative charged surface: 277.932	Volume: 291.625
Hydrophobic surface: 461.014	Hydrophilic surface: 113.217

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.